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RbEuF4

Alexandria ALEX

Alex-ID: agm083673423 · Space group: P2_1 (#4)

Basic Information

Formula
RbEuF4
Alex-ID
agm083673423
Elements
3
Sites
12
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
262.36
ų
Cell a
5.6701
Å
Cell b
5.6507
Å
Cell c
8.1894
Å
α angle
90.00
°
β angle
90.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbEuF4
Rb
2.00 · 16.7%
Eu
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0492
eV/atom
Formation energy
-3.5475
eV/atom
Corrected total energy
-76.4188
eV
Raw total energy
-76.4188
eV

Electronic Structure

Indirect band gap
0.0123
eV
Direct band gap
0.0597
eV
DOS at Fermi level
13.8512
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

ABC4_706_spg123

Decomposition

RbEuF4

Computed at

2025-02-23 13:58:49

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm083673423).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm083673423
data_agm083673423
_cell_length_a     5.67012
_cell_length_b     5.65069
_cell_length_c     8.18943
_cell_angle_alpha  90.00000
_cell_angle_beta   90.80613
_cell_angle_gamma  90.00000
_cell_volume       262.36404
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Rb1 Rb 0.25649 0.05766 0.11174 1.00000
  Rb2 Rb 0.74351 0.55766 0.88826 1.00000
  Eu1 Eu 0.74859 0.54266 0.39186 1.00000
  Eu2 Eu 0.25141 0.04266 0.60814 1.00000
  F1 F 0.53824 0.75441 0.58193 1.00000
  F2 F 0.46176 0.25441 0.41807 1.00000
  F3 F 0.56159 0.71365 0.18848 1.00000
  F4 F 0.43841 0.21365 0.81152 1.00000
  F5 F 0.03427 0.83332 0.41632 1.00000
  F6 F 0.96573 0.33332 0.58368 1.00000
  F7 F 0.91702 0.36547 0.18662 1.00000
  F8 F 0.08298 0.86547 0.81338 1.00000
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